N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 509468
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: N1(c2ncc(C(=O)NCc3nc(cs3)CC)cc2)C[C@H](CC1)O
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N1CC[C@@H](C1)O
• InChI: InChI=1S/C16H20N4O2S/c1-2-12-10-23-15(19-12)8-18-16(22)11-3-4-14(17-7-11)20-6-5-13(21)9-20/h3-4,7,10,13,21H,2,5-6,8-9H2,1H3,(H,18,22)/t13-/m0/s1
• InChIKey: KEOPENHVQGMOHG-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[(3S)-3-hydroxy-1-pyrrolidinyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.189819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9942849
• LogD (pH = 7.4): 1.0776478
• Log P: 1.0788294
• 摩尔折射率: 89.8436 cm^3
• 极化性: 33.523315 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -4.69
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4